Thermal Conductivity and Oxygen Tracer Diffusion of Yttria Stabilized Zirconia by Molecular Dynamics

• Published in: Diffusion and defect data. Solid state data. Pt. A, Defect and diffusion forum Vol. 407; pp. 51 - 58
• Main Authors: Belova, Irina V., Murch, Graeme E., Momenzadeh, Leila
• Format: Journal Article
• Language: English
• Published: Zurich Trans Tech Publications Ltd 02.03.2021
• Subjects: Diffusion coefficient; Displacements (lattice); Heat transfer; High temperature; Low temperature; Molecular dynamics; Oxygen; Thermal conductivity; Tracer diffusion; Yttria-stabilized zirconia; Yttrium oxide; Yttria Stabilized Zirconia (YSZ); Molecular Dynamics; Heat Current Autocorrelation Function; Green-Kubo Formalism; Oxygen Tracer Diffusion; Phonon Thermal Conductivity
• ISSN: 1012-0386; 1662-9507; 1662-9507
• DOI: 10.4028/www.scientific.net/DDF.407.51

One of the most technologically beneficial engineering ceramics is yttria stabilized zirconia (YSZ). As a result, research interest about YSZ has been intensive for many years. In this study, the lattice thermal conductivity and oxygen diffusion coefficient of YSZ are investigated at different temperatures (from 700 K to 1300 K) and zero pressure with the Green-Kubo formalism. We find that the lattice thermal conductivity decreases as the temperature increases, particularly at low temperatures and it shows a slightly temperature independence at high temperatures. The results demonstrate that the YSZ has quite a low thermal conductivity compared with pure zirconia. We also show that the oxygen tracer diffusion coefficient, as calculated from the mean square displacements, has an activation energy of 0.85eV.